N-[3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methylphenyl]-3-imidazol-1-yl-5-(trifluoromethyl)benzamide;7-[2-[5-[2-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;1-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone

C91H81F9N13O7P — CID 157243336

About N-[3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methylphenyl]-3-imidazol-1-yl-5-(trifluoromethyl)benzamide;7-[2-[5-[2-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;1-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone

N-[3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methylphenyl]-3-imidazol-1-yl-5-(trifluoromethyl)benzamide;7-[2-[5-[2-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;1-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 157243336) has the molecular formula C91H81F9N13O7P and a molecular weight of 1670.69 g/mol. Its IUPAC name is N-[3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methylphenyl]-3-imidazol-1-yl-5-(trifluoromethyl)benzamide;7-[2-[5-[2-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;1-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: N-[3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methylphenyl]-3-imidazol-1-yl-5-(trifluoromethyl)benzamide;7-[2-[5-[2-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;1-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 157243336
• Molecular Formula: C91H81F9N13O7P
• Molecular Weight: 1670.69 g/mol
• Exact Mass: 1669.60
• IUPAC Name: N-[3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methylphenyl]-3-imidazol-1-yl-5-(trifluoromethyl)benzamide;7-[2-[5-[2-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;1-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone
• SMILES: Cc1ccc(C(=O)Cc2ccc(CN3CCN(CP(C)(C)=O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(c1)OCC(=O)N2.Cc1ccc(C(=O)Cc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)cc1C#Cc1cccnc1.Cc1ccc(NC(=O)c2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cncc2c(NC(N)=O)cccc12
• InChI: InChI=1S/C33H34F3N4O4P.C30H21F3N6O2.C28H26F3N3O/c1-22-4-7-26(17-25(22)8-6-24-16-30-32(37-18-24)38-31(42)20-44-30)29(41)15-23-5-9-27(28(14-23)33(34,35)36)19-39-10-12-40(13-11-39)21-45(2,3)43;1-18-5-8-23(37-28(40)21-11-22(30(31,32)33)14-24(13-21)39-10-9-35-17-39)12-19(18)6-7-20-15-36-16-26-25(20)3-2-4-27(26)38-29(34)41;1-20-4-7-24(17-23(20)8-5-21-3-2-10-33-18-21)27(35)16-22-6-9-25(26(15-22)28(29,30)31)19-34-13-11-32-12-14-34/h4-5,7,9,14,16-18H,10-13,15,19-21H2,1-3H3,(H,37,38,42);2-5,8-17H,1H3,(H,37,40)(H3,34,38,41);2-4,6-7,9-10,15,17-18,32H,11-14,16,19H2,1H3
• InChIKey: AVLSEEXEGMUTOE-UHFFFAOYSA-N
• XLogP: 15.79
• TPSA: 252.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1670.69
LogP ≤ 5	15.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methylphenyl]-3-imidazol-1-yl-5-(trifluoromethyl)benzamide;7-[2-[5-[2-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;1-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of N-[3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methylphenyl]-3-imidazol-1-yl-5-(trifluoromethyl)benzamide;7-[2-[5-[2-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;1-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone (CID 157243336) is N-[3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methylphenyl]-3-imidazol-1-yl-5-(trifluoromethyl)benzamide;7-[2-[5-[2-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;1-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for N-[3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methylphenyl]-3-imidazol-1-yl-5-(trifluoromethyl)benzamide;7-[2-[5-[2-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;1-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for N-[3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methylphenyl]-3-imidazol-1-yl-5-(trifluoromethyl)benzamide;7-[2-[5-[2-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;1-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone is Cc1ccc(C(=O)Cc2ccc(CN3CCN(CP(C)(C)=O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(c1)OCC(=O)N2.Cc1ccc(C(=O)Cc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)cc1C#Cc1cccnc1.Cc1ccc(NC(=O)c2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cncc2c(NC(N)=O)cccc12.

What is the InChIKey of N-[3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methylphenyl]-3-imidazol-1-yl-5-(trifluoromethyl)benzamide;7-[2-[5-[2-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;1-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone?

The InChIKey is AVLSEEXEGMUTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N4O4P.C30H21F3N6O2.C28H26F3N3O/c1-22-4-7-26(17-25(22)8-6-24-16-30-32(37-18-24)38-31(42)20-44-30)29(41)15-23-5-9-27(28(14-23)33(34,35)36)19-39-10-12-40(13-11-39)21-45(2,3)43;1-18-5-8-23(37-28(40)21-11-22(30(31,32)33)14-24(13-21)39-10-9-35-17-39)12-19(18)6-7-20-15-36-16-26-25(20)3-2-4-27(26)38-29(34)41;1-20-4-7-24(17-23(20)8-5-21-3-2-10-33-18-21)27(35)16-22-6-9-25(26(15-22)28(29,30)31)19-34-13-11-32-12-14-34/h4-5,7,9,14,16-18H,10-13,15,19-21H2,1-3H3,(H,37,38,42);2-5,8-17H,1H3,(H,37,40)(H3,34,38,41);2-4,6-7,9-10,15,17-18,32H,11-14,16,19H2,1H3.

What are the key properties of N-[3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methylphenyl]-3-imidazol-1-yl-5-(trifluoromethyl)benzamide;7-[2-[5-[2-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;1-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone?

N-[3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methylphenyl]-3-imidazol-1-yl-5-(trifluoromethyl)benzamide;7-[2-[5-[2-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;1-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 1670.69 g/mol, XLogP of 15.79, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methylphenyl]-3-imidazol-1-yl-5-(trifluoromethyl)benzamide;7-[2-[5-[2-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;1-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-2-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 157243336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).